4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide

C58H50ClF2N13O4 — CID 134531166

IUPAC4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide
SMILESC=C(C(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)CCC)ccn4)cc3)c3cncc(C#N)c32)C1)c1ccc(NC(=O)c2ccc(-c3nn(C[C@H]4CCCN4C(=O)C#CC)c4c(Cl)cncc34)cc2)nc1
InChIInChI=1S/C58H50ClF2N13O4/c1-4-8-50(75)72-25-7-9-43(72)34-73-54-46(31-64-32-47(54)59)51(69-73)36-11-15-38(16-12-36)55(76)67-48-20-19-40(29-66-48)35(3)57(78)71-24-6-10-44(33-71)74-53-41(27-62)28-63-30-45(53)52(70-74)37-13-17-39(18-14-37)56(77)68-49-26-42(21-23-65-49)58(60,61)22-5-2/h11-21,23,26,28-32,43-44H,3,5-7,9-10,22,24-25,33-34H2,1-2H3,(H,65,68,77)(H,66,67,76)/t43-,44-/m1/s1
InChIKeyJGJCELGPFHAXRG-NDOUMJCMSA-N
MW1066.57 g/mol
LogP10.11
Rot. Bonds14

About 4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide

4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide (PubChem CID 134531166) has the molecular formula C58H50ClF2N13O4 and a molecular weight of 1066.57 g/mol. Its IUPAC name is 4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide
PubChem CID134531166
Molecular FormulaC58H50ClF2N13O4
Molecular Weight1066.57 g/mol
Exact Mass1065.38
IUPAC Name4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide
SMILESC=C(C(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)CCC)ccn4)cc3)c3cncc(C#N)c32)C1)c1ccc(NC(=O)c2ccc(-c3nn(C[C@H]4CCCN4C(=O)C#CC)c4c(Cl)cncc34)cc2)nc1
InChIInChI=1S/C58H50ClF2N13O4/c1-4-8-50(75)72-25-7-9-43(72)34-73-54-46(31-64-32-47(54)59)51(69-73)36-11-15-38(16-12-36)55(76)67-48-20-19-40(29-66-48)35(3)57(78)71-24-6-10-44(33-71)74-53-41(27-62)28-63-30-45(53)52(70-74)37-13-17-39(18-14-37)56(77)68-49-26-42(21-23-65-49)58(60,61)22-5-2/h11-21,23,26,28-32,43-44H,3,5-7,9-10,22,24-25,33-34H2,1-2H3,(H,65,68,77)(H,66,67,76)/t43-,44-/m1/s1
InChIKeyJGJCELGPFHAXRG-NDOUMJCMSA-N
XLogP10.11
TPSA209.81 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.57
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide?
The IUPAC name of 4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide (CID 134531166) is 4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide?
The canonical SMILES for 4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide is C=C(C(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)CCC)ccn4)cc3)c3cncc(C#N)c32)C1)c1ccc(NC(=O)c2ccc(-c3nn(C[C@H]4CCCN4C(=O)C#CC)c4c(Cl)cncc34)cc2)nc1.
What is the InChIKey of 4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide?
The InChIKey is JGJCELGPFHAXRG-NDOUMJCMSA-N. The full InChI is InChI=1S/C58H50ClF2N13O4/c1-4-8-50(75)72-25-7-9-43(72)34-73-54-46(31-64-32-47(54)59)51(69-73)36-11-15-38(16-12-36)55(76)67-48-20-19-40(29-66-48)35(3)57(78)71-24-6-10-44(33-71)74-53-41(27-62)28-63-30-45(53)52(70-74)37-13-17-39(18-14-37)56(77)68-49-26-42(21-23-65-49)58(60,61)22-5-2/h11-21,23,26,28-32,43-44H,3,5-7,9-10,22,24-25,33-34H2,1-2H3,(H,65,68,77)(H,66,67,76)/t43-,44-/m1/s1.
What are the key properties of 4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide?
4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide has a molecular weight of 1066.57 g/mol, XLogP of 10.11, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2R)-1-but-2-ynoylpyrrolidin-2-yl]methyl]-7-chloropyrazolo[4,3-c]pyridin-3-yl]-N-[5-[3-[(3R)-3-[7-cyano-3-[4-[[4-(1,1-difluorobutyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[4,5-c]pyridin-1-yl]piperidin-1-yl]-3-oxoprop-1-en-2-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 134531166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).